[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

C32H35NO12 — CID 159276662

IUPAC[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(CC(=O)c4ccc(O)c(C/C=C/C(C)=O)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H35NO12/c1-15(34)7-6-8-17-13-18(9-11-21(17)35)22(36)14-20-24(37)19-10-12-23(16(2)26(19)43-29(20)39)42-30-25(38)27(44-31(33)40)28(41-5)32(3,4)45-30/h6-7,9-13,25,27-28,30,35,37-38H,8,14H2,1-5H3,(H2,33,40)/b7-6+/t25-,27+,28-,30-/m1/s1
InChIKeyKYJVPEVTEXLCDQ-YEKFRUTGSA-N
MW625.63 g/mol
LogP2.98
Rot. Bonds10

About [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 159276662) has the molecular formula C32H35NO12 and a molecular weight of 625.63 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
PubChem CID159276662
Molecular FormulaC32H35NO12
Molecular Weight625.63 g/mol
Exact Mass625.22
IUPAC Name[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
SMILESCO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(CC(=O)c4ccc(O)c(C/C=C/C(C)=O)c4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C32H35NO12/c1-15(34)7-6-8-17-13-18(9-11-21(17)35)22(36)14-20-24(37)19-10-12-23(16(2)26(19)43-29(20)39)42-30-25(38)27(44-31(33)40)28(41-5)32(3,4)45-30/h6-7,9-13,25,27-28,30,35,37-38H,8,14H2,1-5H3,(H2,33,40)/b7-6+/t25-,27+,28-,30-/m1/s1
InChIKeyKYJVPEVTEXLCDQ-YEKFRUTGSA-N
XLogP2.98
TPSA205.05 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-5-hydroxy-6-[4-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 157359067
[(4R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 54713167
[(3R,4S,5R,6R)-6-[3-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158387393
[(3R,4S,5R,6R)-6-[3-[2-(4-diazenyl-3-phenoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 160696300
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-[2-[3-(2-methylphenyl)phenyl]-2-oxoethyl]-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158404471
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[3-(4-methoxyphenyl)phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 159356373
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[2-oxo-2-(3-thiophen-2-ylphenyl)ethyl]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 162253887
sodium 7-[(2R,4R)-4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-4-olate
CID 23713220
[(3R,4S,5R,6R)-6-[3-[[4-fluoro-3-(3-methylbut-2-enyl)benzoyl]amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 137425202
sodium 4-[[7-[(2R,3S,4S,5S)-4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate
CID 54740844
sodium 4-[[7-[(3R,4S,5R)-4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenolate
CID 54723343
[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158489704

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 159276662) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.
What is the SMILES notation for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The canonical SMILES for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(CC(=O)c4ccc(O)c(C/C=C/C(C)=O)c4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
The InChIKey is KYJVPEVTEXLCDQ-YEKFRUTGSA-N. The full InChI is InChI=1S/C32H35NO12/c1-15(34)7-6-8-17-13-18(9-11-21(17)35)22(36)14-20-24(37)19-10-12-23(16(2)26(19)43-29(20)39)42-30-25(38)27(44-31(33)40)28(41-5)32(3,4)45-30/h6-7,9-13,25,27-28,30,35,37-38H,8,14H2,1-5H3,(H2,33,40)/b7-6+/t25-,27+,28-,30-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 625.63 g/mol, XLogP of 2.98, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 159276662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).